MMsINC Database Search


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MMsINC code: MMs02587113

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O2/c1-13-4-6-14(7-5-13)16-11-19(24-21(23)18(16)12-22)17-10-15(25-2)8-9-20(17)26-3/h4-11H,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.354 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.90605	SlogP: 4.1951	Reactive groups: 0

Topological Properties
Globularity: 0.0249153	Sterimol/B1: 3.0478	Sterimol/B2: 3.11696	Sterimol/B3: 4.72971
Sterimol/B4: 8.07706	Sterimol/L: 15.7598

Surface and Volume Properties
Accessible surface: 616.45	Positive charged surface: 408.146	Negative charged surface: 198.535	Volume: 340
Hydrophobic surface: 475.829	Hydrophilic surface: 140.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.